Materials Data on Lu3AlNi8 by Materials Project

Abstract

Lu3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.81–3.00 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.87 Å) and twelve longer (3.17 Å) Lu–Ni bond lengths. All Lu–Al bond lengths are 2.87 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Lu, six Ni, and one Al atom to form distorted NiLu5AlNi6 cuboctahedra that share corners with two equivalent AlLu3Ni9 cuboctahedra, corners with nineteen NiLu5AlNi6 cuboctahedra, edges with eight equivalent NiLu5AlNi6 cuboctahedra, faces with three equivalent AlLu3Ni9 cuboctahedra, and faces with seventeen NiLu5AlNi6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.48 Å) Ni–Ni bond lengths. The Ni–Al bond length is 2.44 Å. In the second Ni site, Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent Al atoms to form NiLu3Al3Ni6 cuboctahedra that share corners with three equivalent AlLu3Ni9 cuboctahedra, corners with twelve equivalent NiLu5AlNi6 cuboctahedra, edges with six equivalent NiLu3Al3Ni6 cuboctahedra, faces with three equivalent AlLu3Ni9 cuboctahedra, and faces with twenty NiLu5AlNi6 cuboctahedra. All Ni–Al bond lengths are 2.87 Å. In the third Ni site, Ni is bonded to six equivalent Lu and six equivalent Ni atoms to form NiLu6Ni6 cuboctahedra that share corners with six equivalent AlLu3Ni9 cuboctahedra, corners with twelve equivalent NiLu5AlNi6 cuboctahedra, edges with six equivalent NiLu6Ni6 cuboctahedra, and faces with twenty NiLu5AlNi6 cuboctahedra. Al is bonded to three equivalent Lu and nine Ni atoms to form distorted AlLu3Ni9 cuboctahedra that share corners with twenty-one NiLu5AlNi6 cuboctahedra, edges with six equivalent AlLu3Ni9 cuboctahedra, and faces with twenty-one NiLu5AlNi6 cuboctahedra.